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Hello Tiandi--
> Thank you for your response. I add those three lines before the
> high temperature dynamics but the structures generated are still
> the same. Do you have any suggestions?
> Do you have some example scripts that dels with the similar
> problems to share with?
right- working from an example is the best idea. Please try
eginput/gb1_rdc/refine.py
You can add in the pcs term using the lines:
xplor.command("""
xpcs
nres=2000
class EU
force 50.0
coeff 178.84 44.1
@pcshifts.tbl
end
""")
potList.append(XplorPot('XPCS'))
best regards--
Charles
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